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Author Kadoura, Ahmad ♦ Sun, Shuyu ♦ Siripatana, Adil ♦ Hoteit, Ibrahim ♦ Knio, Omar
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ CARBON DIOXIDE ♦ CHAOS THEORY ♦ EXPERIMENTAL DATA ♦ MONTE CARLO METHOD ♦ POLYNOMIALS ♦ RARE GASES ♦ SIMULATION
Abstract In this work, two Polynomial Chaos (PC) surrogates were generated to reproduce Monte Carlo (MC) molecular simulation results of the canonical (single-phase) and the NVT-Gibbs (two-phase) ensembles for a system of normalized structureless Lennard-Jones (LJ) particles. The main advantage of such surrogates, once generated, is the capability of accurately computing the needed thermodynamic quantities in a few seconds, thus efficiently replacing the computationally expensive MC molecular simulations. Benefiting from the tremendous computational time reduction, the PC surrogates were used to conduct large-scale optimization in order to propose single-site LJ models for several simple molecules. Experimental data, a set of supercritical isotherms, and part of the two-phase envelope, of several pure components were used for tuning the LJ parameters (ε, σ). Based on the conducted optimization, excellent fit was obtained for different noble gases (Ar, Kr, and Xe) and other small molecules (CH{sub 4}, N{sub 2}, and CO). On the other hand, due to the simplicity of the LJ model used, dramatic deviations between simulation and experimental data were observed, especially in the two-phase region, for more complex molecules such as CO{sub 2} and C{sub 2} H{sub 6}.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-06-07
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 144
Issue Number 21


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